NaV2O4
NaV2O4 is a semiconducting sodium vanadium oxide that is considered a likely candidate for laboratory synthesis.
About NaV2O4
NaV2O4 is a complex oxide composed of sodium, vanadium, and oxygen. As a semiconducting material that sits near the thermodynamic stability hull, it represents a promising candidate for synthesis and experimental investigation in solid-state chemistry.
Its electronic character suggests potential utility in functional materials where controlled charge transport is required. Given the multiple reported structures found in material databases, this compound is a subject of significant interest for researchers mapping the phase space of vanadium-based oxides.
Key Properties
Cross-validated computational properties for NaV2O4, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaV2O4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NaV2O4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.05 | 0.0000 | -2.425 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.468 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -2.361 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0110 | -8.043 | 4.20 |
| Pmmn (No. 59) | orthorhombic | 0.96 | 0.0174 | -8.036 | 3.83 |
| Pm (No. 6) | monoclinic | 0.00 | 0.0191 | -8.035 | 4.22 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0210 | -8.033 | 4.48 |
| Pm (No. 6) | monoclinic | 0.93 | 0.0235 | -8.030 | 3.54 |
| Cc (No. 9) | monoclinic | 1.21 | 0.0243 | -8.030 | 3.55 |
| P-1 (No. 2) | triclinic | 0.76 | 0.0308 | -8.023 | 3.52 |
| C2/c (No. 15) | monoclinic | 0.51 | 0.0333 | -8.021 | 3.56 |
| C2/c (No. 15) | monoclinic | 1.08 | 0.0398 | -8.014 | 3.78 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaV2O4.
Applications
Where NaV2O4 is used.
Frequently Asked Questions
Common questions about NaV2O4, answered from cross-validated data.
What is NaV2O4?
NaV2O4 is a semiconducting sodium vanadium oxide that is considered a likely candidate for laboratory synthesis.
What is NaV2O4 used for?
What is the band gap of NaV2O4?
Is NaV2O4 a metal, semiconductor, or insulator?
Is NaV2O4 thermodynamically stable?
What is the crystal structure of NaV2O4?
How many polymorphs of NaV2O4 are known?
How is NaV2O4 synthesized?
What elements does NaV2O4 contain?
Where does the data for NaV2O4 come from?
How It Compares
As a member of the broader family of sodium vanadium oxides, NaV2O4 occupies a distinct position due to its proximity to the thermodynamic stability limit, making it a viable target for experimental realization compared to less stable compositions in the same chemical space.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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